2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

C33H28F3N5O2 — CID 118366018

IUPAC2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1
InChIInChI=1S/C33H28F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3-12,14-15,17-20H,13,16H2,1-2H3,(H,37,42)(H,39,43)
InChIKeySAZFDBMMOMVDPL-UHFFFAOYSA-N
MW583.61 g/mol
LogP6.86
Rot. Bonds8

About 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 118366018) has the molecular formula C33H28F3N5O2 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID118366018
Molecular FormulaC33H28F3N5O2
Molecular Weight583.61 g/mol
Exact Mass583.22
IUPAC Name2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1
InChIInChI=1S/C33H28F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3-12,14-15,17-20H,13,16H2,1-2H3,(H,37,42)(H,39,43)
InChIKeySAZFDBMMOMVDPL-UHFFFAOYSA-N
XLogP6.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 118366018) is 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1.
What is the InChIKey of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is SAZFDBMMOMVDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3-12,14-15,17-20H,13,16H2,1-2H3,(H,37,42)(H,39,43).
What are the key properties of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 118366018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).